2-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1,3-oxazole-5-carboxylic acid

C17H12F2N2O4 — CID 177191367

IUPAC2-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Cc2ccc(Cn3ccccc3=O)c(F)c2F)o1
InChIInChI=1S/C17H12F2N2O4/c18-15-10(7-13-20-8-12(25-13)17(23)24)4-5-11(16(15)19)9-21-6-2-1-3-14(21)22/h1-6,8H,7,9H2,(H,23,24)
InChIKeyIHRDWHYMMJITLX-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.45
Rot. Bonds5

About 2-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1,3-oxazole-5-carboxylic acid

2-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1,3-oxazole-5-carboxylic acid (PubChem CID 177191367) has the molecular formula C17H12F2N2O4 and a molecular weight of 346.29 g/mol. Its IUPAC name is 2-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1,3-oxazole-5-carboxylic acid
PubChem CID177191367
Molecular FormulaC17H12F2N2O4
Molecular Weight346.29 g/mol
Exact Mass346.08
IUPAC Name2-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Cc2ccc(Cn3ccccc3=O)c(F)c2F)o1
InChIInChI=1S/C17H12F2N2O4/c18-15-10(7-13-20-8-12(25-13)17(23)24)4-5-11(16(15)19)9-21-6-2-1-3-14(21)22/h1-6,8H,7,9H2,(H,23,24)
InChIKeyIHRDWHYMMJITLX-UHFFFAOYSA-N
XLogP2.45
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1,3-oxazole-5-carboxylic acid (CID 177191367) is 2-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1,3-oxazole-5-carboxylic acid is O=C(O)c1cnc(Cc2ccc(Cn3ccccc3=O)c(F)c2F)o1.
What is the InChIKey of 2-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1,3-oxazole-5-carboxylic acid?
The InChIKey is IHRDWHYMMJITLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O4/c18-15-10(7-13-20-8-12(25-13)17(23)24)4-5-11(16(15)19)9-21-6-2-1-3-14(21)22/h1-6,8H,7,9H2,(H,23,24).
What are the key properties of 2-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1,3-oxazole-5-carboxylic acid?
2-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1,3-oxazole-5-carboxylic acid has a molecular weight of 346.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 177191367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).